N-[2-methyl-1-[7-(3-methylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide

C16H31N5O2S — CID 45167549

IUPACN-[2-methyl-1-[7-(3-methylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide
SMILESCC(C)CCN1CCc2nnc(C(NS(C)(=O)=O)C(C)C)n2CC1
InChIInChI=1S/C16H31N5O2S/c1-12(2)6-8-20-9-7-14-17-18-16(21(14)11-10-20)15(13(3)4)19-24(5,22)23/h12-13,15,19H,6-11H2,1-5H3
InChIKeyHGCHSGDHOUONDN-UHFFFAOYSA-N
MW357.52 g/mol
LogP1.43
Rot. Bonds7

About N-[2-methyl-1-[7-(3-methylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide

N-[2-methyl-1-[7-(3-methylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide (PubChem CID 45167549) has the molecular formula C16H31N5O2S and a molecular weight of 357.52 g/mol. Its IUPAC name is N-[2-methyl-1-[7-(3-methylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-methyl-1-[7-(3-methylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide
PubChem CID45167549
Molecular FormulaC16H31N5O2S
Molecular Weight357.52 g/mol
Exact Mass357.22
IUPAC NameN-[2-methyl-1-[7-(3-methylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide
SMILESCC(C)CCN1CCc2nnc(C(NS(C)(=O)=O)C(C)C)n2CC1
InChIInChI=1S/C16H31N5O2S/c1-12(2)6-8-20-9-7-14-17-18-16(21(14)11-10-20)15(13(3)4)19-24(5,22)23/h12-13,15,19H,6-11H2,1-5H3
InChIKeyHGCHSGDHOUONDN-UHFFFAOYSA-N
XLogP1.43
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-methyl-1-[7-(3-methylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-1-[7-(3-methylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide?
The IUPAC name of N-[2-methyl-1-[7-(3-methylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide (CID 45167549) is N-[2-methyl-1-[7-(3-methylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide.
What is the SMILES notation for N-[2-methyl-1-[7-(3-methylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide?
The canonical SMILES for N-[2-methyl-1-[7-(3-methylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide is CC(C)CCN1CCc2nnc(C(NS(C)(=O)=O)C(C)C)n2CC1.
What is the InChIKey of N-[2-methyl-1-[7-(3-methylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide?
The InChIKey is HGCHSGDHOUONDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5O2S/c1-12(2)6-8-20-9-7-14-17-18-16(21(14)11-10-20)15(13(3)4)19-24(5,22)23/h12-13,15,19H,6-11H2,1-5H3.
What are the key properties of N-[2-methyl-1-[7-(3-methylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide?
N-[2-methyl-1-[7-(3-methylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide has a molecular weight of 357.52 g/mol, XLogP of 1.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-1-[7-(3-methylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide is sourced from PubChem (CID 45167549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).